N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide

C12H14N4OS2 — CID 6621516

IUPACN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1cccc2nsnc12
InChIInChI=1S/C12H14N4OS2/c1-7(2)6-10(17)14-12(18)13-8-4-3-5-9-11(8)16-19-15-9/h3-5,7H,6H2,1-2H3,(H2,13,14,17,18)
InChIKeyUOUUBWCGJLOSMH-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.55
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide

N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide (PubChem CID 6621516) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
PubChem CID6621516
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1cccc2nsnc12
InChIInChI=1S/C12H14N4OS2/c1-7(2)6-10(17)14-12(18)13-8-4-3-5-9-11(8)16-19-15-9/h3-5,7H,6H2,1-2H3,(H2,13,14,17,18)
InChIKeyUOUUBWCGJLOSMH-UHFFFAOYSA-N
XLogP2.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,1,3-Benzothiadiazol-4-yl)-3-phenylurea
CID 748227
N-(2,1,3-benzothiadiazol-5-yl)cyclopropanecarboxamide
CID 676138
N-(2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 654048
N-[(2,1,3-benzothiadiazol-4-ylamino)-sulfanylidenemethyl]-4-methylbenzamide
CID 880426
N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methylpropanamide
CID 1944394
N-allyl-N'-2,1,3-benzothiadiazol-5-ylthiourea
CID 2300643
9-methyl-6H,8H-1,4-diazepino[3',2'-4,3]benzo[c]1,2,5-thiadiazol-7-one
CID 4598789
3-(2,1,3-Benzothiadiazol-5-yl)-1,1-diethylthiourea
CID 5081086
N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 305691
N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide
CID 754337
N-{[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]carbamothioyl}-3-methylbutanamide
CID 1048100
N-(2,1,3-benzothiadiazol-4-yl)cyclobutanecarboxamide
CID 20931135

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide (CID 6621516) is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide?
The InChIKey is UOUUBWCGJLOSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-7(2)6-10(17)14-12(18)13-8-4-3-5-9-11(8)16-19-15-9/h3-5,7H,6H2,1-2H3,(H2,13,14,17,18).
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide?
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide has a molecular weight of 294.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide is sourced from PubChem (CID 6621516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).